7G3C

Crystal Structure of rat Autotaxin in complex with 2-(3,4-dichlorophenyl)-1-[8-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone, i.e. SMILES Fc1ccc(cc1)Cc1c2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CCc2ccc1 with IC50=0.769073 microM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-03
Detector	PSI PILATUS 6M
Wavelength(s)	0.999810
Spacegroup name	P 21 21 21
Unit cell lengths	83.710, 91.460, 119.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.730 - 1.680
R-factor	0.1747
Rwork	0.173
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.657
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.730	45.730	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.101	0.029	1.879
Rmeas	0.110	0.032	2.045
Total number of observations	702488
Number of reflections	104722	1318	7650
<I/σ(I)>	11.65	46.23	0.92
Completeness [%]	99.9	99.2	99.9
Redundancy	6.708	6.429	6.442
CC(1/2)	0.999	0.999	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	15.3 mg/mL protein in 20mM BICINE/NaOH pH8.5, 150mM NaCl, 0.02% NaN3 mixed 50-70% with 50-30% reservoir consisting of 11-17% PEG3350, 0.1M Na-acetate pH4.5, 0.2M Ca-acetate, total volume 200nL